GENERAL INFO

Title: 000023291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1323.16218841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0017 2.4384 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0380 -95.7912 -81.1946 -14.1810 0.0207 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1323.16216928 Eh
Zero-point correction 0.161993 Eh
Thermal correction to Energy 0.177577 Eh
Thermal correction to Enthalpy 0.178521 Eh
Thermal correction to Gibbs Free Energy 0.116115 Eh
Sum of electronic and zero-point Energies -1323.000176 Eh
Sum of electronic and thermal Energies -1322.984592 Eh
Sum of electronic and thermal Enthalpies -1322.983648 Eh
Sum of electronic and thermal Free Energies -1323.046054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0011 2.4384 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6113 -95.2179 -82.4851 -14.1441 0.0037 -0.0036

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